Internal Coordinate Formulation for Vibration-Rotation Energies of Polyatomic Molecules
The theory of vibration-rotation interactions in polyatomic molecules using curvilinear internal coordinates for the vibrational degrees of freedom is extended to the situation where the initial molecular axis system is not the principal axis system of the equilibrium configuration. For this new situation, the transformation coefficient rhoit is derived as well as the vibrational coefficients (G-1tt')0. This new transformation may not be useful nor necessary when all of the internal motions are of small amplitude. However, in the case of vibration-rotation-internal rotation interactions, the new transformation is helpful when the internal rotor is a symmetric top and necessary when the internal rotor is an asymmetric top. Copyright 1998 Academic Press. Copyright 1998Academic Press
Quade
CR
Department of Physics, Texas Tech University, Lubbock, Texas, 79409